data_LYP
# 
_chem_comp.id                                    LYP 
_chem_comp.name                                  N~6~-METHYL-N~6~-PROPYL-L-LYSINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H22 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-03-28 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        202.294 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LYP 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye OEToolkits" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
LYP N    N    N 0 1 N N N 64.369 47.361 36.048 0.289  -2.023 -2.679 N    LYP 1  
LYP CA   CA   C 0 1 N N N 65.638 47.968 35.597 0.069  -0.599 -2.676 CA   LYP 2  
LYP CB   CB   C 0 1 N N N 65.771 49.453 35.976 1.082  0.147  -1.805 CB   LYP 3  
LYP CG   CG   C 0 1 N N N 64.964 50.346 35.052 1.029  -0.210 -0.314 CG   LYP 4  
LYP CD   CD   C 0 1 N N N 65.182 51.829 35.294 2.018  0.595  0.536  CD   LYP 5  
LYP CE   CE   C 0 1 N N N 64.596 52.623 34.119 2.002  0.192  2.012  CE   LYP 6  
LYP NZ   NZ   N 0 1 N N N 64.513 54.113 34.280 0.700  0.423  2.626  NZ   LYP 7  
LYP CM   CM   C 0 1 N N N 63.935 54.707 33.041 0.316  1.831  2.505  CM   LYP 8  
LYP C    C    C 0 1 N N N 66.896 47.149 35.925 0.184  -0.144 -4.118 C    LYP 9  
LYP O    O    O 0 1 N N N 67.514 46.608 35.004 0.958  -0.607 -4.946 O    LYP 10 
LYP CCA  CCA  C 0 1 N N N 66.589 56.739 35.862 1.124  -1.868 5.675  CCA  LYP 11 
LYP CCC  CCC  C 0 1 N N N 65.780 56.198 34.668 1.128  -1.435 4.216  CCC  LYP 12 
LYP CCD  CCD  C 0 1 N N N 65.870 54.675 34.560 0.714  0.020  4.033  CCD  LYP 13 
LYP OXT  OXT  O 0 1 N N N 67.261 47.038 37.206 -0.649 0.895  -4.389 OXT  LYP 14 
LYP HN1  1HN  H 0 1 N N N 64.398 47.224 37.038 -0.424 -2.627 -3.053 HN1  LYP 15 
LYP HN2  2HN  H 0 1 N N N 63.609 47.969 35.818 1.044  -2.402 -2.131 HN2  LYP 16 
LYP HA   HA   H 0 1 N N N 65.572 47.937 34.499 -0.960 -0.449 -2.337 HA   LYP 17 
LYP HBC1 1HBC H 0 0 N N N 65.406 49.588 37.005 2.097  -0.060 -2.169 HBC1 LYP 18 
LYP HBC2 2HBC H 0 0 N N N 66.830 49.736 35.887 0.936  1.229  -1.918 HBC2 LYP 19 
LYP HGC1 1HGC H 0 0 N N N 65.259 50.122 34.016 1.260  -1.278 -0.214 HGC1 LYP 20 
LYP HGC2 2HGC H 0 0 N N N 63.901 50.138 35.247 0.008  -0.075 0.061  HGC2 LYP 21 
LYP HDC1 1HDC H 0 0 N N N 64.681 52.128 36.227 1.804  1.666  0.452  HDC1 LYP 22 
LYP HDC2 2HDC H 0 0 N N N 66.259 52.035 35.379 3.033  0.443  0.148  HDC2 LYP 23 
LYP HEC1 1HEC H 0 0 N N N 65.236 52.428 33.246 2.266  -0.866 2.115  HEC1 LYP 24 
LYP HEC2 2HEC H 0 0 N N N 63.554 52.282 34.028 2.759  0.773  2.551  HEC2 LYP 25 
LYP HMC1 1HMC H 0 0 N N N 63.793 55.788 33.184 1.196  2.444  2.294  HMC1 LYP 26 
LYP HMC2 2HMC H 0 0 N N N 64.621 54.536 32.198 -0.141 2.180  3.435  HMC2 LYP 27 
LYP HMC3 3HMC H 0 0 N N N 62.965 54.235 32.826 -0.405 1.958  1.692  HMC3 LYP 28 
LYP HCD1 1HCD H 0 0 N N N 66.249 54.262 35.506 -0.299 0.173  4.419  HCD1 LYP 29 
LYP HCD2 2HCD H 0 0 N N N 66.554 54.406 33.742 1.388  0.696  4.569  HCD2 LYP 30 
LYP HOT  HOT  H 0 1 N N N 68.039 46.496 37.268 -0.589 1.253  -5.301 HOT  LYP 31 
LYP HCA1 1HCA H 0 0 N N N 67.640 56.868 35.565 0.136  -1.728 6.123  HCA1 LYP 32 
LYP HCA2 2HCA H 0 0 N N N 66.175 57.709 36.176 1.384  -2.929 5.753  HCA2 LYP 33 
LYP HCA3 3HCA H 0 0 N N N 66.529 56.027 36.698 1.853  -1.301 6.262  HCA3 LYP 34 
LYP HCC1 1HCC H 0 0 N N N 64.725 56.480 34.801 0.433  -2.073 3.659  HCC1 LYP 35 
LYP HCC2 2HCC H 0 0 N N N 66.198 56.631 33.747 2.127  -1.597 3.795  HCC2 LYP 36 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
LYP N   CA   SING N N 1  
LYP CA  CB   SING N N 2  
LYP CB  CG   SING N N 3  
LYP CG  CD   SING N N 4  
LYP CD  CE   SING N N 5  
LYP CE  NZ   SING N N 6  
LYP NZ  CM   SING N N 7  
LYP CA  C    SING N N 8  
LYP C   O    DOUB N N 9  
LYP CCA CCC  SING N N 10 
LYP NZ  CCD  SING N N 11 
LYP CCC CCD  SING N N 12 
LYP C   OXT  SING N N 13 
LYP N   HN1  SING N N 14 
LYP N   HN2  SING N N 15 
LYP CA  HA   SING N N 16 
LYP CB  HBC1 SING N N 17 
LYP CB  HBC2 SING N N 18 
LYP CG  HGC1 SING N N 19 
LYP CG  HGC2 SING N N 20 
LYP CD  HDC1 SING N N 21 
LYP CD  HDC2 SING N N 22 
LYP CE  HEC1 SING N N 23 
LYP CE  HEC2 SING N N 24 
LYP CM  HMC1 SING N N 25 
LYP CM  HMC2 SING N N 26 
LYP CM  HMC3 SING N N 27 
LYP CCD HCD1 SING N N 28 
LYP CCD HCD2 SING N N 29 
LYP OXT HOT  SING N N 30 
LYP CCA HCA1 SING N N 31 
LYP CCA HCA2 SING N N 32 
LYP CCA HCA3 SING N N 33 
LYP CCC HCC1 SING N N 34 
LYP CCC HCC2 SING N N 35 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
LYP SMILES           ACDLabs              10.04 O=C(O)C(N)CCCCN(CCC)C                                                                              
LYP InChI            InChI                1.02b InChI=1/C10H22N2O2/c1-3-7-12(2)8-5-4-6-9(11)10(13)14/h9H,3-8,11H2,1-2H3,(H,13,14)/t9-/m0/s1/f/h13H 
LYP InChIKey         InChI                1.02b RBCPTYNDCRPSKM-IIRYSFAPDP                                                                          
LYP SMILES_CANONICAL CACTVS               3.341 CCCN(C)CCCC[C@H](N)C(O)=O                                                                          
LYP SMILES           CACTVS               3.341 CCCN(C)CCCC[CH](N)C(O)=O                                                                           
LYP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCC[N@@](C)CCCC[C@@H](C(=O)O)N                                                                     
LYP SMILES           "OpenEye OEToolkits" 1.5.0 CCCN(C)CCCCC(C(=O)O)N                                                                              
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
LYP "SYSTEMATIC NAME" ACDLabs              10.04 N~6~-methyl-N~6~-propyl-L-lysine                    
LYP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-6-(methyl-propyl-amino)hexanoic acid" 
# 
